MMsINC Database Search


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MMsINC code: MMs03680951

Type: Ionized
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C([O-])CCC=1n2c3c([n+](c2NC=1c1ccccc1)CC)cccc3

InChI:

InChI=1/C20H19N3O2/c1-2-22-15-10-6-7-11-16(15)23-17(12-13-18(24)25)19(21-20(22)23)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.373 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.86741	SlogP: 2.4965	Reactive groups: 0

Topological Properties
Globularity: 0.0772138	Sterimol/B1: 2.05633	Sterimol/B2: 2.53854	Sterimol/B3: 4.53292
Sterimol/B4: 9.97793	Sterimol/L: 15.4172

Surface and Volume Properties
Accessible surface: 572.785	Positive charged surface: 334.526	Negative charged surface: 238.259	Volume: 324.5
Hydrophobic surface: 412.44	Hydrophilic surface: 160.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03680950
PUBCHEM-ZINC06350967